N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C31H38BrN9O4S — CID 164871089

About N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 164871089) has the molecular formula C31H38BrN9O4S and a molecular weight of 712.68 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 164871089
• Molecular Formula: C31H38BrN9O4S
• Molecular Weight: 712.68 g/mol
• Exact Mass: 711.20
• IUPAC Name: N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C31H38BrN9O4S/c1-4-20-17-25(27(44-2)18-26(20)41-11-7-21(8-12-41)40-13-15-45-16-14-40)37-31-35-19-22(32)30(38-31)36-24-6-5-23-28(34-10-9-33-23)29(24)39-46(3,42)43/h5-6,9-10,17-19,21,39H,4,7-8,11-16H2,1-3H3,(H2,35,36,37,38)
• InChIKey: JHDHCZDKTBTRNQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 164871089) is N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.

What is the InChIKey of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is JHDHCZDKTBTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN9O4S/c1-4-20-17-25(27(44-2)18-26(20)41-11-7-21(8-12-41)40-13-15-45-16-14-40)37-31-35-19-22(32)30(38-31)36-24-6-5-23-28(34-10-9-33-23)29(24)39-46(3,42)43/h5-6,9-10,17-19,21,39H,4,7-8,11-16H2,1-3H3,(H2,35,36,37,38).

What are the key properties of N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 712.68 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 164871089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).